CID 6478228

Chembl20239

Structural Information

Molecular Formula
C33H43N5O7
SMILES
CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H43N5O7/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b16-15+/t26-,27+,28+/m1/s1
InChIKey
OXJIUAIPRUPWOS-KHBQZPANSA-N
Compound name
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

621.3162 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 246.0
[M+Na]+ 644.30542 238.9
[M-H]- 620.30892 249.1
[M+NH4]+ 639.35002 242.9
[M+K]+ 660.27936 237.9
[M+H-H2O]+ 604.31346 234.3
[M+HCOO]- 666.31440 256.9
[M+CH3COO]- 680.33005 267.4
[M+Na-2H]- 642.29087 237.1
[M]+ 621.31565 244.8
[M]- 621.31675 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe